Synthesis and QSAR studies of novel triazole compounds containing thioamide as potential antifungal agents | |
Wei, Qing-Li; Zhang, Shu-Sheng; Gao, Jun; Li, Wei-hua; Xu, Liang-Zhong; Yu, Zhi-Gang | |
刊名 | BIOORGANIC & MEDICINAL CHEMISTRY |
2006-11-01 | |
卷号 | 14期号:21页码:7146-7153 |
关键词 | Triazole Compounds Thioamide Dft B3lyp/6-31g** Qsar Smr |
ISSN号 | 0968-0896 |
DOI | 10.1016/j.bmc.2006.06.065 |
文献子类 | Article |
英文摘要 | Eighteen novel triazole compounds containing thioamide were designed and synthesized. Their structures were confirmed by elemental analysis, H-1 NMR, IR, and MS. The title compounds exhibited certain antifungal activity. And the geometry structures of the title compounds were optimized by means of the density functional theory (DFT) method at B3LYP/6-31G* level. The quantitative structure-activity relationship (QSAR) of the title compounds was systematically investigated. A correlative equation between FA and DELH, V was well established by using the multiple linear regression (MLR). (c) 2006 Elsevier Ltd. All rights reserved.; Eighteen novel triazole compounds containing thioamide were designed and synthesized. Their structures were confirmed by elemental analysis, H-1 NMR, IR, and MS. The title compounds exhibited certain antifungal activity. And the geometry structures of the title compounds were optimized by means of the density functional theory (DFT) method at B3LYP/6-31G* level. The quantitative structure-activity relationship (QSAR) of the title compounds was systematically investigated. A correlative equation between FA and DELH, V was well established by using the multiple linear regression (MLR). (c) 2006 Elsevier Ltd. All rights reserved. |
学科主题 | Biochemistry & Molecular Biology ; Chemistry, Medicinal ; Chemistry, Organic |
URL标识 | 查看原文 |
语种 | 英语 |
WOS记录号 | WOS:000241344500007 |
公开日期 | 2010-12-24 |
内容类型 | 期刊论文 |
源URL | [http://ir.qdio.ac.cn/handle/337002/5197] |
专题 | 海洋研究所_海洋腐蚀与防护研究发展中心 |
作者单位 | 1.Qingdao Univ Sci & Technol, Coll Chem & Mol Engn, Qingdao 266042, Peoples R China 2.Ocean Univ China, Coll Chem & Chem Engn, Qingdao 266033, Peoples R China 3.Chinese Acad Sci, Inst Oceanol, Qingdao 266071, Peoples R China |
推荐引用方式 GB/T 7714 | Wei, Qing-Li,Zhang, Shu-Sheng,Gao, Jun,et al. Synthesis and QSAR studies of novel triazole compounds containing thioamide as potential antifungal agents[J]. BIOORGANIC & MEDICINAL CHEMISTRY,2006,14(21):7146-7153. |
APA | Wei, Qing-Li,Zhang, Shu-Sheng,Gao, Jun,Li, Wei-hua,Xu, Liang-Zhong,&Yu, Zhi-Gang.(2006).Synthesis and QSAR studies of novel triazole compounds containing thioamide as potential antifungal agents.BIOORGANIC & MEDICINAL CHEMISTRY,14(21),7146-7153. |
MLA | Wei, Qing-Li,et al."Synthesis and QSAR studies of novel triazole compounds containing thioamide as potential antifungal agents".BIOORGANIC & MEDICINAL CHEMISTRY 14.21(2006):7146-7153. |
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